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Liquid Crystals and their Application
Russian Journal

Zhidkie kristally i ikh prakticheskoe ispol'zovanie

Жидкие кристаллы и их практическое использование

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Rus Eng


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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2008, 2, 21—27.

Designing of the New Macrocycles Containing Polar or Сhiral Fragments and Their Mesomorphism Prediction

O. B. Akopova

Author affiliations
Ivanovo State University, Nanomaterials Research Institute
153025 Ivanovo, Ermak Str., 39. 

Applying a method of computer simulation, calculation and analysis of molecular pa-rameters (МР) individual molecules: K, Kс, Kp Ks, Kar, Mm, Mm', Mr, designing of 30 representatives of a new series of octa-(benzo-15-crown-5) substituted phthalocyanine derivatives, its metallocomplexes and some crown-ether derivatives have been performed, including polar donor or acceptor, сhiral or aсhiral groupings. Analyzing МР values with the help of the ChemCard program module the prognosis of probable Col- and N-mesophases formed by them has been carried out. According to the prognosis 19 compounds are inclined to form mesophases mainly of the nematic type, two of them can show chiral mesomorphism. Meso-morphism formation is promoted by introducing of polar or chiral groups into the nucleus of a molecule.

Keywords: computer simulation, molecular parameters, designing, prognosis, substituted phthalocyanine derivatives, metallocomplexes and crown-ether derivatives, chiral mesomorphism

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